methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate

C31H41N3O6 — CID 71746074

About methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 71746074) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate
• PubChem CID: 71746074
• Molecular Formula: C31H41N3O6
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.30
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](Oc1ccc(C=O)cc1)c1ccccc1)N1CN(C)[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C31H41N3O6/c1-20(2)16-25(31(38)39-6)32-29(36)27(34-19-33(5)26(30(34)37)17-21(3)4)28(23-10-8-7-9-11-23)40-24-14-12-22(18-35)13-15-24/h7-15,18,20-21,25-28H,16-17,19H2,1-6H3,(H,32,36)/t25-,26-,27+,28+/m0/s1
• InChIKey: FOFKTZSZENIWRZ-YVHASNINSA-N
• XLogP: 3.84
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 71746074) is methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](Oc1ccc(C=O)cc1)c1ccccc1)N1CN(C)[C@@H](CC(C)C)C1=O.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The InChIKey is FOFKTZSZENIWRZ-YVHASNINSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-20(2)16-25(31(38)39-6)32-29(36)27(34-19-33(5)26(30(34)37)17-21(3)4)28(23-10-8-7-9-11-23)40-24-14-12-22(18-35)13-15-24/h7-15,18,20-21,25-28H,16-17,19H2,1-6H3,(H,32,36)/t25-,26-,27+,28+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 551.68 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-(4-formylphenoxy)-2-[(4S)-3-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 71746074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).